All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

Energy calculated at QCISD(T)/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.010188
Energy at 298.15K	-158.020754
HF Energy	-157.313449
Nuclear repulsion energy	129.496039

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
	Au	112	109
	Au	219	215
	Bu	254	248
	Bg	254	249
	Ag	420	411
	Au	722	706
	Bg	796	778
	Ag	841	822
	Au	943	922
	Bu	963	941
	Bu	1027	1004
	Ag	1078	1054
	Ag	1160	1135
	Bg	1194	1167
	Au	1271	1243
	Bu	1298	1269
	Bg	1312	1283
	Ag	1380	1350
	Bu	1392	1361
	Ag	1393	1362
	Ag	1466	1433
	Bu	1469	1436
	Bg	1479	1446
	Au	1480	1447
	Ag	1482	1449
	Bu	1488	1455
	Ag	2995	2929
	Bu	3002	2935
	Bu	3008	2941
	Ag	3009	2942
	Bg	3025	2958
	Au	3047	2979
	Bg	3081	3013
	Au	3085	3016
	Ag	3089	3021
	Bu	3090	3021

Unscaled Zero Point Vibrational Energy (zpe) 28661.2 cm^-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 28025.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at QCISD(T)/aug-cc-pVDZ

A	B	C
0.76582	0.11958	0.11225

See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	0.641	0.000
C2	0.427	-0.641	0.000
C3	0.427	1.923	0.000
C4	-0.427	-1.923	0.000
H5	-1.091	0.635	0.888
H6	-1.091	0.635	-0.888
H7	1.091	-0.635	0.888
H8	1.091	-0.635	-0.888
H9	-0.205	2.830	0.000
H10	1.078	1.963	0.894
H11	1.078	1.963	-0.894
H12	0.205	-2.830	0.000
H13	-1.078	-1.963	0.894
H14	-1.078	-1.963	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5398	1.5399	2.5636	1.1090	1.1090	2.1725	2.1725	2.2007	2.1932	2.1932	3.5282	2.8287	2.8287
C2	1.5398		2.5636	1.5399	2.1725	2.1725	1.1090	1.1090	3.5282	2.8287	2.8287	2.2007	2.1932	2.1932
C3	1.5399	2.5636		3.9390	2.1793	2.1793	2.7880	2.7880	1.1056	1.1068	1.1068	4.7582	4.2613	4.2613
C4	2.5636	1.5399	3.9390		2.7880	2.7880	2.1793	2.1793	4.7582	4.2613	4.2613	1.1056	1.1068	1.1068
H5	1.1090	2.1725	2.1793	2.7880		1.7764	2.5244	3.0868	2.5284	2.5427	3.1051	3.8048	2.5979	3.1505
H6	1.1090	2.1725	2.1793	2.7880	1.7764		3.0868	2.5244	2.5284	3.1051	2.5427	3.8048	3.1505	2.5979
H7	2.1725	1.1090	2.7880	2.1793	2.5244	3.0868		1.7764	3.8048	2.5979	3.1505	2.5284	2.5427	3.1051
H8	2.1725	1.1090	2.7880	2.1793	3.0868	2.5244	1.7764		3.8048	3.1505	2.5979	2.5284	3.1051	2.5427
H9	2.2007	3.5282	1.1056	4.7582	2.5284	2.5284	3.8048	3.8048		1.7881	1.7881	5.6755	4.9532	4.9532
H10	2.1932	2.8287	1.1068	4.2613	2.5427	3.1051	2.5979	3.1505	1.7881		1.7881	4.9532	4.4783	4.8221
H11	2.1932	2.8287	1.1068	4.2613	3.1051	2.5427	3.1505	2.5979	1.7881	1.7881		4.9532	4.8221	4.4783
H12	3.5282	2.2007	4.7582	1.1056	3.8048	3.8048	2.5284	2.5284	5.6755	4.9532	4.9532		1.7881	1.7881
H13	2.8287	2.1932	4.2613	1.1068	2.5979	3.1505	2.5427	3.1051	4.9532	4.4783	4.8221	1.7881		1.7881
H14	2.8287	2.1932	4.2613	1.1068	3.1505	2.5979	3.1051	2.5427	4.9532	4.8221	4.4783	1.7881	1.7881

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	112.696		C1	C2	H7	109.120
C1	C2	H8	109.120		C1	C3	H9	111.528
C1	C3	H11	110.859		C1	C3	H12	30.977
C2	C1	C3	112.696		C2	C1	H5	109.120
C2	C1	H6	109.120		C2	C4	H10	17.325
C2	C4	H13	110.859		C2	C4	H14	110.859
C3	C1	H5	109.639		C3	C1	H6	109.639
C4	C2	H7	109.639		C4	C2	H8	109.639
H5	C1	H6	106.429		H7	C2	H8	106.429
H9	C3	H11	107.841		H9	C3	H12	142.505
H10	C4	H13	94.080		H10	C4	H14	114.211
H11	C3	H12	93.639		H13	C4	H14	107.757

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD(T)/aug-cc-pVDZ

	hartrees
Energy at 0K	-158.009276
Energy at 298.15K
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at QCISD(T)/aug-cc-pVDZ

A	B	C
0.76582	0.11958	0.11225

See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability